Investigation of the structural, electrical, optical and magnetic properties of XMg4Mn6O15 (X = K, Rb, and Cs) compounds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F19%3A43962439" target="_blank" >RIV/49777513:23640/19:43962439 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1088/2053-1591/ab07ea" target="_blank" >https://doi.org/10.1088/2053-1591/ab07ea</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/2053-1591/ab07ea" target="_blank" >10.1088/2053-1591/ab07ea</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Investigation of the structural, electrical, optical and magnetic properties of XMg4Mn6O15 (X = K, Rb, and Cs) compounds

Popis výsledku v původním jazyce

Full-potential linearized augmented plane wave (FP-LAPW) method for an investigation of the structural, electrical, optical and magnetic properties of cubic manganese oxides in both spin channels was used. The calculated bond lengths and atomic positions for all the atoms are in good agreement with the recent experimental measurements. Electronic band structures calculations revealed that these materials have direct band gaps from the spin up case, while indirect band gaps from the spin down case, with the energy band gap of (Eg↑ = 0.06 eV, Eg↓ = 4.23 eV), (Eg↑ = 0.02 eV, Eg↓ = 4.28 eV) and (Eg↑ = 0.04 eV, Eg↓ = 4.27 eV) for KMg4Mn6O15, RbMg4Mn6O15 and CsMg4Mn6O15, respectively. Overall, the behavior of these compounds is semiconductor have close concurrence with the experimental data. Spin up band gap is much lower in comparison to the spin down results. Density of states showed that valence and conduction bands are dominated by the Mn-d and O-p states. We also analyzed and discussed the optoelectronic properties in the energy range 0–10 eV to describe the absorption capability of these compounds. From the calculated magnetic moments, it is observed that all these compounds have high magnetic moments. The major contributions to the magnetic moment come from the Mn atoms.

Název v anglickém jazyce

Investigation of the structural, electrical, optical and magnetic properties of XMg4Mn6O15 (X = K, Rb, and Cs) compounds

Popis výsledku anglicky

Full-potential linearized augmented plane wave (FP-LAPW) method for an investigation of the structural, electrical, optical and magnetic properties of cubic manganese oxides in both spin channels was used. The calculated bond lengths and atomic positions for all the atoms are in good agreement with the recent experimental measurements. Electronic band structures calculations revealed that these materials have direct band gaps from the spin up case, while indirect band gaps from the spin down case, with the energy band gap of (Eg↑ = 0.06 eV, Eg↓ = 4.23 eV), (Eg↑ = 0.02 eV, Eg↓ = 4.28 eV) and (Eg↑ = 0.04 eV, Eg↓ = 4.27 eV) for KMg4Mn6O15, RbMg4Mn6O15 and CsMg4Mn6O15, respectively. Overall, the behavior of these compounds is semiconductor have close concurrence with the experimental data. Spin up band gap is much lower in comparison to the spin down results. Density of states showed that valence and conduction bands are dominated by the Mn-d and O-p states. We also analyzed and discussed the optoelectronic properties in the energy range 0–10 eV to describe the absorption capability of these compounds. From the calculated magnetic moments, it is observed that all these compounds have high magnetic moments. The major contributions to the magnetic moment come from the Mn atoms.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitami</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Materials Research Express

ISSN

2053-1591

e-ISSN

—

Svazek periodika

6

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

18

Strana od-do

—

Kód UT WoS článku

000460541100002

EID výsledku v databázi Scopus

2-s2.0-85064432220